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Compound Detail

CHEMBL249948

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C=CC(C)(C)c1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL249948
Phase Preclinical
Structure Type MOL
InChI Key UVBQFJQAVCIWKR-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
4.74
ALogP
6
HBA
4
HBD
111.1
PSA (Ų)
0.29
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H24O6
MW 396.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 2.34

Activity Summary

IC50 2 meas. best 7.1
Ki 2 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sialidase
CHEMBL5189
 Ki 7.24 7.065 58.0 2
Sialidase
CHEMBL5189
 IC50 7.1 7.1 80.0 1
Unchecked
CHEMBL612545
 IC50 4.45 4.45 35800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sialidase Ki = 58.0 nM 7.24 Competitive inhibition of Clostridium perfringens neuraminidase by Lineweaver-Bu... 19285413
Sialidase IC50 = 80.0 nM 7.1 Inhibition of Clostridium perfringens neuraminidase by fluorimetry 19285413
Sialidase Ki = 127.4 nM 6.89 Apparent binding affinity at Clostridium perfringens neuraminidase by fluorimetr... 19285413
Unchecked IC50 = 35800.0 nM 4.45 Inhibition of bakers yeast alpha-glucosidase by spectrophotometry 17950599

Literature References

PubMed DOI Target Context # Activities
19285413 10.1016/j.bmc.2009.02.042 Sialidase 4
17950599 10.1016/j.bmcl.2007.10.007 Unchecked 1

Data from ChEMBL 36 via Core Engine